[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

C16H22ClN3O6S — CID 8848991

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H22ClN3O6S/c1-10(2)15(16(23)26-9-14(22)19-8-13(21)18-3)20-27(24,25)12-6-4-5-11(17)7-12/h4-7,10,15,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1
InChIKeyWKIKDXFCLTXGRK-HNNXBMFYSA-N
MW419.89 g/mol
LogP0.05
Rot. Bonds9

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 8848991) has the molecular formula C16H22ClN3O6S and a molecular weight of 419.89 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID8848991
Molecular FormulaC16H22ClN3O6S
Molecular Weight419.89 g/mol
Exact Mass419.09
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H22ClN3O6S/c1-10(2)15(16(23)26-9-14(22)19-8-13(21)18-3)20-27(24,25)12-6-4-5-11(17)7-12/h4-7,10,15,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1
InChIKeyWKIKDXFCLTXGRK-HNNXBMFYSA-N
XLogP0.05
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848963
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848989
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573426
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848980
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-methylbutanamide
CID 24538514
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844517

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 8848991) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is CNC(=O)CNC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is WKIKDXFCLTXGRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClN3O6S/c1-10(2)15(16(23)26-9-14(22)19-8-13(21)18-3)20-27(24,25)12-6-4-5-11(17)7-12/h4-7,10,15,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1.
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 419.89 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 8848991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).